MolNFT v1 · #62009 · protein
Crystal structure PUTA86-630 mutant Y540S complexed with L-tetrahydro- 2-furoic acid
3E2R · Proline dehydrogenase: “Crystal structure PUTA86-630 mutant Y540S complexed with L-tetrahydro- 2-furoic acid”. X-ray diffraction, 2 ligands (FAD, TFB), 5 pockets (best druggability 0.84). MolNFT v1 #62009 on GenesisL1: 3D structure…
- PDB
- 3E2R
- Type
- protein
- Length
- 468 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proline dehydrogenase
- EC
- 1.5.99.8
- UniProt
- P09546
- Ligands
- FAD, TFB
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 57% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Proline dehydrogenase (EC 1.5.99.8) | protein | 468 | 57% helix, 10% strand | P09546 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- TFB · Tetrahydrofuran-2-carboxylic acid · ligand · chains A
- 1PE · Pentaethylene glycol · additive · 2 copies · chains A
- CIT · Citric acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 477 | 0.84 | 0.91 | 44 | FAD, TFB |
| 2 | 159 | 0.51 | 0.78 | 22 | empty |
| 3 | 133 | 0.44 | 0.77 | 23 | empty |
| 4 | 64 | 0.32 | 0.75 | 15 | empty |
| 5 | 55 | 0.32 | 0.76 | 18 | empty |
Compared structures
- 3E2R · Crystal Structure PutA86-630 Mutant Y540S Complexed with L-tetrahydro-2-furoic acid · the same entry in another collection · chain A against A, TM-score 1.00
- P09546 · AlphaFold monomer V2.0 prediction for bifunctional protein puta (P09546) · a predicted model of the same protein · chain A against A, TM-score 0.88
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P09546
- Elsewhere: RCSB PDB 3E2R · PDBe 3E2R · UniProt P09546
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